benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H25FN2O3 — CID 171940062

IUPACbenzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C25H25FN2O3/c26-23-10-9-19(13-18(23)11-12-27)24(29)20-14-21-7-4-8-22(15-20)28(21)25(30)31-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,20-22H,4,7-8,11,14-16H2
InChIKeyOVFVLGAZSTTXIF-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.04
Rot. Bonds5

About benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940062) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940062
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Namebenzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C25H25FN2O3/c26-23-10-9-19(13-18(23)11-12-27)24(29)20-14-21-7-4-8-22(15-20)28(21)25(30)31-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,20-22H,4,7-8,11,14-16H2
InChIKeyOVFVLGAZSTTXIF-UHFFFAOYSA-N
XLogP5.04
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(9H-fluorene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939314
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940062) is benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#CCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OVFVLGAZSTTXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-23-10-9-19(13-18(23)11-12-27)24(29)20-14-21-7-4-8-22(15-20)28(21)25(30)31-16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,20-22H,4,7-8,11,14-16H2.
What are the key properties of benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).